! Pwscf input file created with ciftopw.py ! Compound: Pb5(IF4)2 &control calculation = 'bands' prefix = 'Pb5xIF4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 36.8784239609962228 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9755723001336507 celldm(5) = 0.9755723001336507 celldm(6) = 0.9755723001336506 nat = 15 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 260 0.00000000 0.00000000 0.00000000 1.0 0.01162791 -0.00000000 0.00000000 1.0 0.02325581 -0.00000000 0.00000000 1.0 0.03488372 0.00000000 0.00000000 1.0 0.04651163 -0.00000000 0.00000000 1.0 0.05813953 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